# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.61736284
_cell_length_b   9.23701455
_cell_length_c   47.43769414
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   50.78815085
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti54 Al54'
_cell_volume   3944.21044542
_cell_formula_units_Z   54
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ti  Ti1  1  0.871471  0.267322  0.342422  1
  Ti  Ti2  1  0.537155  0.268433  0.342101  1
  Ti  Ti3  1  0.985433  0.706529  0.296190  1
  Ti  Ti4  1  0.204627  0.268462  0.342108  1
  Ti  Ti5  1  0.650549  0.709395  0.295906  1
  Ti  Ti6  1  0.929864  0.487784  0.318397  1
  Ti  Ti7  1  0.318640  0.706451  0.296190  1
  Ti  Ti8  1  0.592722  0.487883  0.318431  1
  Ti  Ti9  1  0.261410  0.487689  0.318220  1
  Ti  Ti10  1  0.702479  0.604620  0.414378  1
  Ti  Ti11  1  0.369132  0.604630  0.414472  1
  Ti  Ti12  1  0.814790  0.046825  0.366047  1
  Ti  Ti13  1  0.035792  0.604627  0.414468  1
  Ti  Ti14  1  0.481842  0.046309  0.366114  1
  Ti  Ti15  1  0.758549  0.825783  0.390369  1
  Ti  Ti16  1  0.148382  0.046796  0.366061  1
  Ti  Ti17  1  0.425458  0.825761  0.390372  1
  Ti  Ti18  1  0.091658  0.826406  0.390411  1
  Ti  Ti19  1  0.533047  0.942800  0.485938  1
  Ti  Ti20  1  0.199787  0.942754  0.485922  1
  Ti  Ti21  1  0.645933  0.384068  0.438143  1
  Ti  Ti22  1  0.866354  0.942761  0.485922  1
  Ti  Ti23  1  0.312660  0.384025  0.438157  1
  Ti  Ti24  1  0.589424  0.163565  0.461965  1
  Ti  Ti25  1  0.979350  0.384064  0.438140  1
  Ti  Ti26  1  0.256133  0.163562  0.461966  1
  Ti  Ti27  1  0.922835  0.163456  0.461974  1
  Ti  Ti28  1  0.363809  0.280611  0.557698  1
  Ti  Ti29  1  0.030408  0.280609  0.557713  1
  Ti  Ti30  1  0.476778  0.721899  0.509948  1
  Ti  Ti31  1  0.697216  0.280605  0.557710  1
  Ti  Ti32  1  0.143376  0.721925  0.509948  1
  Ti  Ti33  1  0.420344  0.501202  0.533879  1
  Ti  Ti34  1  0.809995  0.721907  0.509947  1
  Ti  Ti35  1  0.086905  0.501207  0.533879  1
  Ti  Ti36  1  0.753668  0.501119  0.533896  1
  Ti  Ti37  1  0.194860  0.617870  0.629810  1
  Ti  Ti38  1  0.861343  0.618102  0.629814  1
  Ti  Ti39  1  0.307295  0.060016  0.581473  1
  Ti  Ti40  1  0.528142  0.618075  0.629827  1
  Ti  Ti41  1  0.974003  0.060026  0.581407  1
  Ti  Ti42  1  0.251417  0.838455  0.605501  1
  Ti  Ti43  1  0.640697  0.060013  0.581466  1
  Ti  Ti44  1  0.917959  0.838474  0.605496  1
  Ti  Ti45  1  0.584349  0.839087  0.605541  1
  Ti  Ti46  1  0.023940  0.959145  0.699862  1
  Ti  Ti47  1  0.692279  0.955382  0.700116  1
  Ti  Ti48  1  0.138017  0.397287  0.653419  1
  Ti  Ti49  1  0.359461  0.955352  0.700117  1
  Ti  Ti50  1  0.805626  0.396057  0.653711  1
  Ti  Ti51  1  0.080569  0.176499  0.677544  1
  Ti  Ti52  1  0.471973  0.397321  0.653424  1
  Ti  Ti53  1  0.750138  0.176409  0.677512  1
  Ti  Ti54  1  0.415647  0.175997  0.677051  1
  Al  Al55  1  0.065542  0.879232  0.330821  1
  Al  Al56  1  0.732589  0.877919  0.330963  1
  Al  Al57  1  0.010961  0.655978  0.355115  1
  Al  Al58  1  0.399801  0.877924  0.330974  1
  Al  Al59  1  0.840087  0.330587  0.285415  1
  Al  Al60  1  0.123040  0.100967  0.307289  1
  Al  Al61  1  0.343124  0.655974  0.355126  1
  Al  Al62  1  0.786558  0.101201  0.307269  1
  Al  Al63  1  0.453922  0.102650  0.307553  1
  Al  Al64  1  0.897145  0.215382  0.402163  1
  Al  Al65  1  0.563720  0.215494  0.402060  1
  Al  Al66  1  0.840480  0.994887  0.426070  1
  Al  Al67  1  0.230481  0.215487  0.402061  1
  Al  Al68  1  0.677635  0.654869  0.354835  1
  Al  Al69  1  0.953791  0.435830  0.378363  1
  Al  Al70  1  0.174083  0.994872  0.426072  1
  Al  Al71  1  0.620300  0.435816  0.378371  1
  Al  Al72  1  0.287031  0.435857  0.378425  1
  Al  Al73  1  0.728069  0.552875  0.474091  1
  Al  Al74  1  0.394736  0.552895  0.474118  1
  Al  Al75  1  0.671580  0.332330  0.497926  1
  Al  Al76  1  0.061368  0.552897  0.474117  1
  Al  Al77  1  0.507313  0.994827  0.426085  1
  Al  Al78  1  0.784295  0.773824  0.450150  1
  Al  Al79  1  0.004881  0.332330  0.497926  1
  Al  Al80  1  0.451110  0.773821  0.450151  1
  Al  Al81  1  0.117675  0.773858  0.450162  1
  Al  Al82  1  0.558740  0.890857  0.545740  1
  Al  Al83  1  0.225489  0.890812  0.545723  1
  Al  Al84  1  0.502598  0.669835  0.569806  1
  Al  Al85  1  0.892058  0.890817  0.545721  1
  Al  Al86  1  0.338213  0.332358  0.497934  1
  Al  Al87  1  0.615070  0.111794  0.521766  1
  Al  Al88  1  0.835683  0.669848  0.569803  1
  Al  Al89  1  0.281704  0.111791  0.521768  1
  Al  Al90  1  0.948414  0.111754  0.521745  1
  Al  Al91  1  0.389343  0.228985  0.617444  1
  Al  Al92  1  0.056064  0.228758  0.617480  1
  Al  Al93  1  0.331862  0.009111  0.640982  1
  Al  Al94  1  0.722828  0.228766  0.617471  1
  Al  Al95  1  0.169162  0.669816  0.569788  1
  Al  Al96  1  0.446001  0.449367  0.593687  1
  Al  Al97  1  0.666518  0.009118  0.640969  1
  Al  Al98  1  0.112526  0.449373  0.593686  1
  Al  Al99  1  0.779297  0.449282  0.593802  1
  Al  Al100  1  0.220651  0.565397  0.688682  1
  Al  Al101  1  0.887393  0.562530  0.688643  1
  Al  Al102  1  0.170846  0.334017  0.710637  1
  Al  Al103  1  0.557057  0.562323  0.688663  1
  Al  Al104  1  0.999641  0.008275  0.640761  1
  Al  Al105  1  0.277552  0.786091  0.665097  1
  Al  Al106  1  0.501951  0.334011  0.710639  1
  Al  Al107  1  0.943616  0.786091  0.665083  1
  Al  Al108  1  0.610181  0.786904  0.664917  1
